3-phenyl-7-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran

C48H30O — CID 170654064

About 3-phenyl-7-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran

3-phenyl-7-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran (PubChem CID 170654064) has the molecular formula C48H30O and a molecular weight of 631.82 g/mol. Its IUPAC name is 3-phenyl-7-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 3-phenyl-7-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• PubChem CID: 170654064
• Molecular Formula: C48H30O
• Molecular Weight: 631.82 g/mol
• Exact Mass: 631.29
• IUPAC Name: 3-phenyl-7-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c4ccccc4c(-c4cccc5oc6c7ccc(-c8ccccc8)cc7ccc6c45)c4ccccc34)c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C48H30O/c1-3-12-31(13-4-1)33-22-24-34(25-23-33)45-38-16-7-9-18-40(38)46(41-19-10-8-17-39(41)45)42-20-11-21-44-47(42)43-29-27-36-30-35(32-14-5-2-6-15-32)26-28-37(36)48(43)49-44/h1-30H/i1D,3D,4D,12D,13D,22D,23D,24D,25D
• InChIKey: AFKOYAONKUTLJY-CWCHBHSWSA-N
• XLogP: 13.71
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.82
LogP ≤ 5	13.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-7-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

The IUPAC name of 3-phenyl-7-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran (CID 170654064) is 3-phenyl-7-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

What is the SMILES notation for 3-phenyl-7-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

The canonical SMILES for 3-phenyl-7-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c4ccccc4c(-c4cccc5oc6c7ccc(-c8ccccc8)cc7ccc6c45)c4ccccc34)c([2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of 3-phenyl-7-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

The InChIKey is AFKOYAONKUTLJY-CWCHBHSWSA-N. The full InChI is InChI=1S/C48H30O/c1-3-12-31(13-4-1)33-22-24-34(25-23-33)45-38-16-7-9-18-40(38)46(41-19-10-8-17-39(41)45)42-20-11-21-44-47(42)43-29-27-36-30-35(32-14-5-2-6-15-32)26-28-37(36)48(43)49-44/h1-30H/i1D,3D,4D,12D,13D,22D,23D,24D,25D.

What are the key properties of 3-phenyl-7-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

3-phenyl-7-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran has a molecular weight of 631.82 g/mol, XLogP of 13.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-7-[10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 170654064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).